# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a06234ca-b2f6-4b17-bd2a-7ad4a3710b52/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Y3Si2ClO8 / Pnma (62) / materials id 558883](https://mdr.nims.go.jp/datasets/f18022bf-6b60-4f47-8755-25d8c0f9f034)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Y Si Cl O   1.0     6.8327347899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.6540556700000018    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1550751600000000 Y Si Cl O  12   8   4  32Direct   0.9873004500000000  0.9087801400000000  0.8727497300000000   0.0126995500000000  0.4087801400000000  0.1272502700000000   0.4873004500000000  0.5912198600000000  0.6272502700000000   0.2915845500000000  0.2500000000000000  0.8859712300000000   0.0126995500000000  0.0912198600000000  0.1272502700000000   0.4873004500000000  0.9087801400000000  0.6272502700000000   0.5126995500000000  0.0912198600000000  0.3727497300000000   0.5126995500000000  0.4087801400000000  0.3727497300000000   0.2084154500000000  0.7500000000000000  0.3859712300000000   0.7084154499999999  0.7500000000000000  0.1140287700000000   0.7915845500000001  0.2500000000000000  0.6140287700000000   0.9873004500000000  0.5912198600000000  0.8727497300000000   0.0216546700000000  0.0997328100000000  0.6222625500000001   0.4783453300000000  0.9002671900000000  0.1222625500000000   0.9783453300000000  0.9002671900000000  0.3777374500000000   0.0216546700000000  0.4002671900000000  0.6222625500000001   0.5216546700000000  0.4002671900000000  0.8777374500000000   0.9783453300000000  0.5997328100000000  0.3777374500000000   0.4783453300000000  0.5997328100000000  0.1222625500000000   0.5216546700000000  0.0997328100000000  0.8777374500000000   0.4553467100000000  0.7500000000000000  0.7419857500000000   0.9553467100000000  0.7500000000000000  0.7580142500000000   0.0446532900000000  0.2500000000000000  0.2419857500000000   0.5446532900000001  0.2500000000000000  0.2580142500000000   0.1703528500000000  0.6189971700000000  0.5322055000000000   0.6960799900000000  0.0949916200000000  0.0554515000000000   0.4896358800000000  0.9702136500000000  0.2921973500000000   0.6960799900000000  0.4050083800000000  0.0554515000000000   0.4691714000000000  0.6765015800000000  0.2790519400000000   0.3039200100000000  0.9050083799999999  0.9445485000000000   0.8039200100000000  0.5949916200000001  0.5554515000000000   0.0308286000000000  0.1765015800000000  0.7790519400000000   0.5103641200000000  0.0297863500000000  0.7078026500000000   0.8296471500000000  0.1189971700000000  0.4677945000000000   0.9691714000000000  0.8234984200000000  0.2209480600000000   0.3296471500000000  0.3810028300000000  0.0322055000000000   0.0103641200000000  0.0297863500000000  0.7921973500000000   0.0308286000000000  0.3234984200000000  0.7790519400000000   0.6703528500000000  0.8810028300000000  0.9677945000000000   0.5103641200000000  0.4702136500000000  0.7078026500000000   0.4896358800000000  0.5297863500000000  0.2921973500000000   0.8296471500000000  0.3810028300000000  0.4677945000000000   0.5308286000000000  0.1765015800000000  0.7209480600000000   0.9896358800000000  0.5297863500000000  0.2078026500000000   0.4691714000000000  0.8234984200000000  0.2790519400000000   0.5308286000000000  0.3234984200000000  0.7209480600000000   0.0103641200000000  0.4702136500000000  0.7921973500000000   0.9691714000000000  0.6765015800000000  0.2209480600000000   0.1960799900000000  0.0949916200000000  0.4445485000000000   0.1960799900000000  0.4050083800000000  0.4445485000000000   0.9896358800000000  0.9702136500000000  0.2078026500000000   0.8039200100000000  0.9050083799999999  0.5554515000000000   0.3039200100000000  0.5949916200000001  0.9445485000000000   0.3296471500000000  0.1189971700000000  0.0322055000000000   0.6703528500000000  0.6189971700000000  0.9677945000000000   0.1703528500000000  0.8810028300000000  0.5322055000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000